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191L_4_1362

Structure Data

Name

191L_4_1362

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.105

UC volume (Å³)

6355.640

avg. TD₁₀

430

Lattice Parameters

19.069

20.182

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 25 36 47 58 70 81 92 105 117 125 133 142
VS T1	3.12.4.4.6.8_{2}
CS T2	1 4 10 19 28 35 41 50 63 77 91 104 113 118 126 141
VS T2	4.6.4.6_{2}.6.8
CS T3	1 4 9 15 22 32 45 59 73 86 96 102 107 117 133 150
VS T3	3.6.4.6.6.8_{2}
CS T4	1 4 9 17 26 34 42 53 65 78 91 104 114 118 124 140
VS T4	3.8_{3}.4.6_{2}.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_191L_4_1362_2D_bgbmin.cif
# energy = 0.009070
#FD = 15.10 T-atoms/1000 Angstroms^3

_cell_length_a           19.0690
_cell_length_b           19.0690
_cell_length_c           20.1824
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50499 0.17208 0.07505
O O_11_1 0.47631 0.14045 0.00000
O O_11_2 0.57796 0.15593 0.09582
O O_11_3 0.53654 0.26827 0.07912
O O_12_1 0.42887 0.12340 0.12541
Si Si2 0.42166 0.09061 0.20084
O O_22_1 0.40966 0.00000 0.20007
O O_23_1 0.50305 0.15181 0.24115
O O_24_1 0.34551 0.08853 0.23890
Si Si3 0.51211 0.17563 0.31910
O O_33_1 0.57807 0.15615 0.35257
O O_33_2 0.54255 0.27128 0.32685
O O_34_1 0.42391 0.12254 0.35392
Si Si4 0.33579 0.09040 0.31912
O O_44_1 0.30239 0.15120 0.33752
O O_44_2 0.27268 0.00000 0.34544

_iza_sc_Energy_eV_TO2 = 0.009070

_iza_sc_FrameworkDensity = 15.104667

_iza_sc_avgTD10 = 429.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 28 35 41 50 63 77 91 104 113 118 126 141 
1 4 9 17 26 34 42 53 65 78 91 104 114 118 124 140 
1 4 9 15 22 32 45 59 73 86 96 102 107 117 133 150 
1 4 8 15 25 36 47 58 70 81 92 105 117 125 133 142

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8
3.8_{3}.4.6_{2}.6.8_{3}
3.6.4.6.6.8_{2}
3.12.4.4.6.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.504989 0.172081 0.075055
EDGE 1 0.504989 0.172081 -0.075055
EDGE 1 0.667093 0.172081 0.075055
EDGE 1 0.504989 0.332907 0.075055
EDGE 1 0.421660 0.090609 0.200840
ATOM 2 4 0.421660 0.090609 0.200840
EDGE 2 0.331051 -0.090609 0.200840
EDGE 2 0.512110 0.175633 0.319098
EDGE 2 0.335787 0.090405 0.319118
EDGE 2 0.504989 0.172081 0.075055
ATOM 3 4 0.512110 0.175633 0.319098
EDGE 3 0.663523 0.175633 0.319098
EDGE 3 0.512110 0.336477 0.319098
EDGE 3 0.335787 0.090405 0.319118
EDGE 3 0.421660 0.090609 0.200840
ATOM 4 4 0.335787 0.090405 0.319118
EDGE 4 0.335787 0.245382 0.319118
EDGE 4 0.245382 -0.090405 0.319118
EDGE 4 0.421660 0.090609 0.200840
EDGE 4 0.512110 0.175633 0.319098

#MMJT_TO_anneal_parms 42 19.069002982 20.182430434 0.504988734 0.172081407 0.075054648 0.421660289 0.090609016 0.200839947 0.512109709 0.175632903 0.319098009 0.335787108 0.090404716 0.319117932 0.476309827 0.140447088 0.155927580 0.095818254 0.268270393 0.079117183 0.428873258 0.123396551 0.125412151 0.409659021 0.200067548 0.503054723 0.151806110 0.241148732 0.345508117 0.088534129 0.238898402 0.156148116 0.352568374 0.271276820 0.326852346 0.423905028 0.122537733 0.353921967 0.151195197 0.337515990 0.272684633 0.345442942 0.009070408
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 12
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 49 1
# 1 0 2
# 1 0 3
# 2 46 2
# 2 47 2
# 2 0 3
# 3 47 3
# 3 49 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_1362_2D_Tmin
  GROUP P6/mmm
  CELL 19.0690 19.0690 20.1824 90.0000 90.0000 120.0000

ATOM 1 4 0.504989 0.172081 0.075055
  EDGE 1 0.504989 0.172081 -0.075055
  EDGE 1 0.667093 0.172081 0.075055
  EDGE 1 0.504989 0.332907 0.075055
  EDGE 1 0.421660 0.090609 0.200840

ATOM 2 4 0.421660 0.090609 0.200840
  EDGE 2 0.331051 -0.090609 0.200840
  EDGE 2 0.512110 0.175633 0.319098
  EDGE 2 0.335787 0.090405 0.319118
  EDGE 2 0.504989 0.172081 0.075055

ATOM 3 4 0.512110 0.175633 0.319098
  EDGE 3 0.663523 0.175633 0.319098
  EDGE 3 0.512110 0.336477 0.319098
  EDGE 3 0.335787 0.090405 0.319118
  EDGE 3 0.421660 0.090609 0.200840

ATOM 4 4 0.335787 0.090405 0.319118
  EDGE 4 0.335787 0.245382 0.319118
  EDGE 4 0.245382 -0.090405 0.319118
  EDGE 4 0.421660 0.090609 0.200840
  EDGE 4 0.512110 0.175633 0.319098

END
# Coordination sequences
# 1: 1 4 10 19 28 35 41 50 63 77 91 104 113 118 126 141 
# 2: 1 4 9 17 26 34 42 53 65 78 91 104 114 118 124 140 
# 3: 1 4 9 15 22 32 45 59 73 86 96 102 107 117 133 150 
# 4: 1 4 8 15 25 36 47 58 70 81 92 105 117 125 133 142 
# Vertex symbols
# 1: 4.6.4.6_{2}.6.8
# 2: 3.8_{3}.4.6_{2}.6.8_{3}
# 3: 3.6.4.6.6.8_{2}
# 4: 3.12.4.4.6.8_{2}